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	hartrees
Energy at 0K	-271.522479
Energy at 298.15K
HF Energy	-271.522479
Nuclear repulsion energy	238.161991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	3032	26.90
2	A₁	2983	2963	2.86
3	A₁	2954	2933	24.37
4	A₁	1725	1713	110.47
5	A₁	1448	1438	6.05
6	A₁	1404	1395	19.27
7	A₁	1362	1353	10.59
8	A₁	1297	1288	9.92
9	A₁	1084	1076	1.53
10	A₁	998	991	1.78
11	A₁	760	755	3.29
12	A₁	397	395	0.53
13	A₁	188	187	0.72
14	A₂	3055	3034	0.00
15	A₂	2968	2948	0.00
16	A₂	1440	1430	0.00
17	A₂	1216	1208	0.00
18	A₂	962	955	0.00
19	A₂	680	675	0.00
20	A₂	194	193	0.00
21	A₂	12	12	0.00
22	B₁	3056	3035	38.99
23	B₁	2979	2958	15.19
24	B₁	1440	1430	15.08
25	B₁	1257	1248	0.45
26	B₁	1096	1088	0.25
27	B₁	792	787	10.45
28	B₁	449	446	0.26
29	B₁	173	172	0.30
30	B₁	62	62	0.21
31	B₂	3053	3032	12.17
32	B₂	2983	2962	43.56
33	B₂	2944	2924	16.18
34	B₂	1448	1438	12.07
35	B₂	1389	1380	2.97
36	B₂	1362	1353	4.43
37	B₂	1327	1318	36.69
38	B₂	1104	1097	56.10
39	B₂	972	965	16.11
40	B₂	949	943	24.31
41	B₂	602	598	1.63
42	B₂	297	295	12.40

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.293
C2	0.000	0.000	0.073
C3	0.000	1.294	-0.731
C4	0.000	-1.294	-0.731
C5	0.000	2.554	0.126
C6	0.000	-2.554	0.126
H7	0.874	1.269	-1.406
H8	-0.874	1.269	-1.406
H9	-0.874	-1.269	-1.406
H10	0.874	-1.269	-1.406
H11	0.000	3.455	-0.503
H12	-0.882	2.585	0.778
H13	0.882	2.585	0.778
H14	0.000	-3.455	-0.503
H15	0.882	-2.585	0.778
H16	-0.882	-2.585	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2207	2.4032	2.4032	2.8086	2.8086	3.1079	3.1079	3.1079	3.1079	3.8938	2.7800	2.7800	3.8938	2.7800	2.7800
C2	1.2207		1.5239	1.5239	2.5549	2.5549	2.1352	2.1352	2.1352	2.1352	3.5024	2.8211	2.8211	3.5024	2.8211	2.8211
C3	2.4032	1.5239		2.5888	1.5238	3.9430	1.1040	1.1040	2.7906	2.7906	2.1725	2.1729	2.1729	4.7547	4.2552	4.2552
C4	2.4032	1.5239	2.5888		3.9430	1.5238	2.7906	2.7906	1.1040	1.1040	4.7547	4.2552	4.2552	2.1725	2.1729	2.1729
C5	2.8086	2.5549	1.5238	3.9430		5.1087	2.1821	2.1821	4.2100	4.2100	1.0981	1.0975	1.0975	6.0419	5.2554	5.2554
C6	2.8086	2.5549	3.9430	1.5238	5.1087		4.2100	4.2100	2.1821	2.1821	6.0419	5.2554	5.2554	1.0981	1.0975	1.0975
H7	3.1079	2.1352	1.1040	2.7906	2.1821	4.2100		1.7472	3.0808	2.5374	2.5215	3.0958	2.5495	4.8878	4.4294	4.7648
H8	3.1079	2.1352	1.1040	2.7906	2.1821	4.2100	1.7472		2.5374	3.0808	2.5215	2.5495	3.0958	4.8878	4.7648	4.4294
H9	3.1079	2.1352	2.7906	1.1040	4.2100	2.1821	3.0808	2.5374		1.7472	4.8878	4.4294	4.7648	2.5215	3.0958	2.5495
H10	3.1079	2.1352	2.7906	1.1040	4.2100	2.1821	2.5374	3.0808	1.7472		4.8878	4.7648	4.4294	2.5215	2.5495	3.0958
H11	3.8938	3.5024	2.1725	4.7547	1.0981	6.0419	2.5215	2.5215	4.8878	4.8878		1.7815	1.7815	6.9096	6.2370	6.2370
H12	2.7800	2.8211	2.1729	4.2552	1.0975	5.2554	3.0958	2.5495	4.4294	4.7648	1.7815		1.7649	6.2370	5.4634	5.1705
H13	2.7800	2.8211	2.1729	4.2552	1.0975	5.2554	2.5495	3.0958	4.7648	4.4294	1.7815	1.7649		6.2370	5.1705	5.4634
H14	3.8938	3.5024	4.7547	2.1725	6.0419	1.0981	4.8878	4.8878	2.5215	2.5215	6.9096	6.2370	6.2370		1.7815	1.7815
H15	2.7800	2.8211	4.2552	2.1729	5.2554	1.0975	4.4294	4.7648	3.0958	2.5495	6.2370	5.4634	5.1705	1.7815		1.7649
H16	2.7800	2.8211	4.2552	2.1729	5.2554	1.0975	4.7648	4.4294	2.5495	3.0958	6.2370	5.1705	5.4634	1.7815	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.851	O1	C2	C4	121.851
C2	C3	C5	113.923	C2	C3	H7	107.614
C2	C3	H8	107.614	C2	C4	C6	113.923
C2	C4	H9	107.614	C2	C4	H10	107.614
C3	C2	C4	116.299	C3	C5	H11	110.863
C3	C5	H12	110.936	C3	C5	H13	110.936
C4	C6	H14	110.863	C4	C6	H15	110.936
C4	C6	H16	110.936	C5	C3	H7	111.277
C5	C3	H8	111.277	C6	C4	H9	111.277
C6	C4	H10	111.277	H7	C3	H8	104.624
H9	C4	H10	104.624	H11	C5	H12	108.467
H11	C5	H13	108.467	H12	C5	H13	107.042
H14	C6	H15	108.467	H14	C6	H16	108.467
H15	C6	H16	107.042

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.238
2	C	0.163
3	C	-0.159
4	C	-0.159
5	C	-0.287
6	C	-0.287
7	H	0.093
8	H	0.093
9	H	0.093
10	H	0.093
11	H	0.092
12	H	0.103
13	H	0.103
14	H	0.092
15	H	0.103
16	H	0.103

<r²>	216.633
(<r²>)^1/2	14.718

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)